(2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-5-(methoxymethyl)-7,13,14-trimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone

C55H68Cl2N8O8 — CID 146596771

About (2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-5-(methoxymethyl)-7,13,14-trimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone

(2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-5-(methoxymethyl)-7,13,14-trimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone (PubChem CID 146596771) has the molecular formula C55H68Cl2N8O8 and a molecular weight of 1040.10 g/mol. Its IUPAC name is (2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-5-(methoxymethyl)-7,13,14-trimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone.

Molecular Properties

• Compound Name: (2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-5-(methoxymethyl)-7,13,14-trimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone
• PubChem CID: 146596771
• Molecular Formula: C55H68Cl2N8O8
• Molecular Weight: 1040.10 g/mol
• Exact Mass: 1038.45
• IUPAC Name: (2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-5-(methoxymethyl)-7,13,14-trimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone
• SMILES: COCC[C@H]1C(=O)N[C@@H](COC)C(=O)N(C)[C@@H](Cc2ccc(Cl)cc2)CC(=O)NC[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)CC(=O)N1Cc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1
• InChI: InChI=1S/C55H68Cl2N8O8/c1-36-31-59-51(66)30-44(27-38-14-19-42(56)20-15-38)63(5)55(70)46(35-72-8)60-53(68)47(24-25-71-7)65(52(67)28-41(54(69)62(36)4)26-37-12-10-9-11-13-37)33-40-16-21-43(57)29-49(40)73-45-22-17-39(18-23-45)48-32-58-50(64(48)6)34-61(2)3/h9-23,29,32,36,41,44,46-47H,24-28,30-31,33-35H2,1-8H3,(H,59,66)(H,60,68)/t36-,41+,44-,46-,47-/m0/s1
• InChIKey: XAZATVFFKGMMMS-HBEJWQOUSA-N
• XLogP: 6.80
• TPSA: 167.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.10
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-5-(methoxymethyl)-7,13,14-trimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone?

The IUPAC name of (2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-5-(methoxymethyl)-7,13,14-trimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone (CID 146596771) is (2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-5-(methoxymethyl)-7,13,14-trimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone.

What is the SMILES notation for (2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-5-(methoxymethyl)-7,13,14-trimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone?

The canonical SMILES for (2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-5-(methoxymethyl)-7,13,14-trimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone is COCC[C@H]1C(=O)N[C@@H](COC)C(=O)N(C)[C@@H](Cc2ccc(Cl)cc2)CC(=O)NC[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)CC(=O)N1Cc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1.

What is the InChIKey of (2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-5-(methoxymethyl)-7,13,14-trimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone?

The InChIKey is XAZATVFFKGMMMS-HBEJWQOUSA-N. The full InChI is InChI=1S/C55H68Cl2N8O8/c1-36-31-59-51(66)30-44(27-38-14-19-42(56)20-15-38)63(5)55(70)46(35-72-8)60-53(68)47(24-25-71-7)65(52(67)28-41(54(69)62(36)4)26-37-12-10-9-11-13-37)33-40-16-21-43(57)29-49(40)73-45-22-17-39(18-23-45)48-32-58-50(64(48)6)34-61(2)3/h9-23,29,32,36,41,44,46-47H,24-28,30-31,33-35H2,1-8H3,(H,59,66)(H,60,68)/t36-,41+,44-,46-,47-/m0/s1.

What are the key properties of (2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-5-(methoxymethyl)-7,13,14-trimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone?

(2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-5-(methoxymethyl)-7,13,14-trimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone has a molecular weight of 1040.10 g/mol, XLogP of 6.80, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-5-(methoxymethyl)-7,13,14-trimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone is sourced from PubChem (CID 146596771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).